4-(4-ethylphenyl)phenoxathiine;(3Z,5Z)-octa-3,5-dien-1-yne;toluene

C35H34OS — CID 144578270

IUPAC4-(4-ethylphenyl)phenoxathiine;(3Z,5Z)-octa-3,5-dien-1-yne;toluene
SMILESC#C/C=C\C=C/CC.CCc1ccc(-c2cccc3c2Oc2ccccc2S3)cc1.Cc1ccccc1
InChIInChI=1S/C20H16OS.C8H10.C7H8/c1-2-14-10-12-15(13-11-14)16-6-5-9-19-20(16)21-17-7-3-4-8-18(17)22-19;1-3-5-7-8-6-4-2;1-7-5-3-2-4-6-7/h3-13H,2H2,1H3;1,5-8H,4H2,2H3;2-6H,1H3/b;7-5-,8-6-;
InChIKeyRIGPUKQPQJIKGZ-CZRYQRFPSA-N
MW502.72 g/mol
LogP10.31
Rot. Bonds4

About 4-(4-ethylphenyl)phenoxathiine;(3Z,5Z)-octa-3,5-dien-1-yne;toluene

4-(4-ethylphenyl)phenoxathiine;(3Z,5Z)-octa-3,5-dien-1-yne;toluene (PubChem CID 144578270) has the molecular formula C35H34OS and a molecular weight of 502.72 g/mol. Its IUPAC name is 4-(4-ethylphenyl)phenoxathiine;(3Z,5Z)-octa-3,5-dien-1-yne;toluene.

Molecular Properties

Compound Name4-(4-ethylphenyl)phenoxathiine;(3Z,5Z)-octa-3,5-dien-1-yne;toluene
PubChem CID144578270
Molecular FormulaC35H34OS
Molecular Weight502.72 g/mol
Exact Mass502.23
IUPAC Name4-(4-ethylphenyl)phenoxathiine;(3Z,5Z)-octa-3,5-dien-1-yne;toluene
SMILESC#C/C=C\C=C/CC.CCc1ccc(-c2cccc3c2Oc2ccccc2S3)cc1.Cc1ccccc1
InChIInChI=1S/C20H16OS.C8H10.C7H8/c1-2-14-10-12-15(13-11-14)16-6-5-9-19-20(16)21-17-7-3-4-8-18(17)22-19;1-3-5-7-8-6-4-2;1-7-5-3-2-4-6-7/h3-13H,2H2,1H3;1,5-8H,4H2,2H3;2-6H,1H3/b;7-5-,8-6-;
InChIKeyRIGPUKQPQJIKGZ-CZRYQRFPSA-N
XLogP10.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.72
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-phenoxathiin-4-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 118133947
2-chloro-5-phenoxathiin-4-ylpyrimidine
CID 88923607
1-ethyl-4-(2-phenylphenyl)benzene;sulfane
CID 160558702
N-[4-[(Z)-1-(3-ethenyl-4,4-dimethylthiochromen-2-yl)prop-1-enyl]phenyl]-N-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-4-phenoxathiin-4-ylaniline
CID 144578277
4-[4-[4-phenoxathiin-4-yl-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]phenoxathiine
CID 140831758
1-ethyl-4-(2-ethynylphenyl)benzene
CID 142217203
1-ethyl-4-methylcyclodeca-1,3,5,7,9-pentaene
CID 123858491
N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-10,10-dimethyl-N-(4-phenoxathiin-4-ylphenyl)benzo[b][1,4]benzoxasilin-4-amine
CID 123880201
1-chloro-4-[2-(4-ethylphenyl)phenyl]benzene
CID 166659313
but-1-yne;toluene
CID 160606146
ethane;ethylbenzene;toluene
CID 159408087
1-phenoxathiin-4-ylnaphthalen-2-ol
CID 89495024

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)phenoxathiine;(3Z,5Z)-octa-3,5-dien-1-yne;toluene?
The IUPAC name of 4-(4-ethylphenyl)phenoxathiine;(3Z,5Z)-octa-3,5-dien-1-yne;toluene (CID 144578270) is 4-(4-ethylphenyl)phenoxathiine;(3Z,5Z)-octa-3,5-dien-1-yne;toluene.
What is the SMILES notation for 4-(4-ethylphenyl)phenoxathiine;(3Z,5Z)-octa-3,5-dien-1-yne;toluene?
The canonical SMILES for 4-(4-ethylphenyl)phenoxathiine;(3Z,5Z)-octa-3,5-dien-1-yne;toluene is C#C/C=C\C=C/CC.CCc1ccc(-c2cccc3c2Oc2ccccc2S3)cc1.Cc1ccccc1.
What is the InChIKey of 4-(4-ethylphenyl)phenoxathiine;(3Z,5Z)-octa-3,5-dien-1-yne;toluene?
The InChIKey is RIGPUKQPQJIKGZ-CZRYQRFPSA-N. The full InChI is InChI=1S/C20H16OS.C8H10.C7H8/c1-2-14-10-12-15(13-11-14)16-6-5-9-19-20(16)21-17-7-3-4-8-18(17)22-19;1-3-5-7-8-6-4-2;1-7-5-3-2-4-6-7/h3-13H,2H2,1H3;1,5-8H,4H2,2H3;2-6H,1H3/b;7-5-,8-6-;.
What are the key properties of 4-(4-ethylphenyl)phenoxathiine;(3Z,5Z)-octa-3,5-dien-1-yne;toluene?
4-(4-ethylphenyl)phenoxathiine;(3Z,5Z)-octa-3,5-dien-1-yne;toluene has a molecular weight of 502.72 g/mol, XLogP of 10.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)phenoxathiine;(3Z,5Z)-octa-3,5-dien-1-yne;toluene is sourced from PubChem (CID 144578270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).